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HEAS Data Platform · Materials Science Database

Ca3Co29(Ge2B5)2

Alexandria ALEX

Alex-ID: agm016908680 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Ca3Co29(Ge2B5)2
Alex-ID
agm016908680
Elements
4
Sites
92
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
996.93
ų
Cell a
11.2395
Å
Cell b
11.2395
Å
Cell c
7.8916
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Co29(Ge2B5)2
Ca
6.00 · 6.5%
Co
58.00 · 63.0%
Ge
8.00 · 8.7%
B
20.00 · 21.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.2681
eV/atom
Corrected total energy
-620.3485
eV
Raw total energy
-620.3485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
97.3456
Total magnetisation
45.2055
μB

Additional Information

Prototype ID

A3B4C10D29_0_spg129

Decomposition

Ca3(CoGe)4 CoB Co

Computed at

2024-11-14 06:39:18.283238

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016908680).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm016908680
data_agm016908680
_cell_length_a     11.23953
_cell_length_b     11.23953
_cell_length_c     7.89164
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       996.92667
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.75000 0.25000 0.00000 1.00000
  Ca2 Ca 0.25000 0.25000 0.00000 1.00000
  Ca3 Ca 0.75000 0.75000 0.00000 1.00000
  Ca4 Ca 0.25000 0.75000 0.00000 1.00000
  Ca5 Ca 0.50000 0.50000 0.50000 1.00000
  Ca6 Ca 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.82022 0.16277 0.65658 1.00000
  Co2 Co 0.50000 0.22650 0.47465 1.00000
  Co3 Co 0.72650 0.00000 0.47465 1.00000
  Co4 Co 0.27350 0.00000 0.47465 1.00000
  Co5 Co 0.00000 0.66080 0.03440 1.00000
  Co6 Co 0.83920 0.50000 0.03440 1.00000
  Co7 Co 0.16080 0.50000 0.03440 1.00000
  Co8 Co 0.00000 0.33920 0.03440 1.00000
  Co9 Co 0.50000 0.83920 0.96560 1.00000
  Co10 Co 0.50000 0.16080 0.96560 1.00000
  Co11 Co 0.66080 0.00000 0.96560 1.00000
  Co12 Co 0.33920 0.00000 0.96560 1.00000
  Co13 Co 0.11371 0.61371 0.75173 1.00000
  Co14 Co 0.88629 0.61371 0.75173 1.00000
  Co15 Co 0.11371 0.38629 0.75173 1.00000
  Co16 Co 0.88629 0.38629 0.75173 1.00000
  Co17 Co 0.61371 0.88629 0.24827 1.00000
  Co18 Co 0.38629 0.11371 0.24827 1.00000
  Co19 Co 0.61371 0.11371 0.24827 1.00000
  Co20 Co 0.38629 0.88629 0.24827 1.00000
  Co21 Co 0.10984 0.60984 0.30198 1.00000
  Co22 Co 0.89016 0.60984 0.30198 1.00000
  Co23 Co 0.10984 0.39016 0.30198 1.00000
  Co24 Co 0.89016 0.39016 0.30198 1.00000
  Co25 Co 0.60984 0.89016 0.69802 1.00000
  Co26 Co 0.39016 0.10984 0.69802 1.00000
  Co27 Co 0.60984 0.10984 0.69802 1.00000
  Co28 Co 0.39016 0.89016 0.69802 1.00000
  Co29 Co 0.17978 0.16277 0.65658 1.00000
  Co30 Co 0.33723 0.67978 0.65658 1.00000
  Co31 Co 0.66277 0.32022 0.65658 1.00000
  Co32 Co 0.82022 0.83723 0.65658 1.00000
  Co33 Co 0.67978 0.33723 0.34342 1.00000
  Co34 Co 0.32022 0.66277 0.34342 1.00000
  Co35 Co 0.16277 0.17978 0.34342 1.00000
  Co36 Co 0.00000 0.88845 0.11428 1.00000
  Co37 Co 0.32022 0.33723 0.34342 1.00000
  Co38 Co 0.16277 0.82022 0.34342 1.00000
  Co39 Co 0.83723 0.17978 0.34342 1.00000
  Co40 Co 0.67978 0.66277 0.34342 1.00000
  Co41 Co 0.50000 0.77350 0.47465 1.00000
  Co42 Co 0.61155 0.50000 0.11428 1.00000
  Co43 Co 0.33723 0.32022 0.65658 1.00000
  Co44 Co 0.66277 0.67978 0.65658 1.00000
  Co45 Co 0.38845 0.50000 0.11428 1.00000
  Co46 Co 0.00000 0.11155 0.11428 1.00000
  Co47 Co 0.50000 0.00000 0.46692 1.00000
  Co48 Co 0.00000 0.50000 0.53308 1.00000
  Co49 Co 0.50000 0.38845 0.88572 1.00000
  Co50 Co 0.00000 0.27350 0.52535 1.00000
  Co51 Co 0.22650 0.50000 0.52535 1.00000
  Co52 Co 0.77350 0.50000 0.52535 1.00000
  Co53 Co 0.00000 0.72650 0.52535 1.00000
  Co54 Co 0.88845 0.00000 0.88572 1.00000
  Co55 Co 0.11155 0.00000 0.88572 1.00000
  Co56 Co 0.50000 0.61155 0.88572 1.00000
  Co57 Co 0.83723 0.82022 0.34342 1.00000
  Co58 Co 0.17978 0.83723 0.65658 1.00000
  Ge1 Ge 0.81639 0.00000 0.17645 1.00000
  Ge2 Ge 0.00000 0.18361 0.82355 1.00000
  Ge3 Ge 0.31639 0.50000 0.82355 1.00000
  Ge4 Ge 0.68361 0.50000 0.82355 1.00000
  Ge5 Ge 0.00000 0.81639 0.82355 1.00000
  Ge6 Ge 0.50000 0.31639 0.17645 1.00000
  Ge7 Ge 0.50000 0.68361 0.17645 1.00000
  Ge8 Ge 0.18361 0.00000 0.17645 1.00000
  B1 B 0.32140 0.82140 0.47636 1.00000
  B2 B 0.67860 0.17860 0.47636 1.00000
  B3 B 0.32140 0.17860 0.47636 1.00000
  B4 B 0.67860 0.82140 0.47636 1.00000
  B5 B 0.82140 0.32140 0.52364 1.00000
  B6 B 0.17860 0.32140 0.52364 1.00000
  B7 B 0.24491 0.00000 0.73543 1.00000
  B8 B 0.75509 0.00000 0.73543 1.00000
  B9 B 0.50000 0.25509 0.73543 1.00000
  B10 B 0.50000 0.74491 0.73543 1.00000
  B11 B 0.00000 0.24491 0.26457 1.00000
  B12 B 0.25509 0.50000 0.26457 1.00000
  B13 B 0.74491 0.50000 0.26457 1.00000
  B14 B 0.00000 0.75509 0.26457 1.00000
  B15 B 0.50000 0.00000 0.84371 1.00000
  B16 B 0.00000 0.50000 0.15629 1.00000
  B17 B 0.50000 0.00000 0.10768 1.00000
  B18 B 0.00000 0.50000 0.89232 1.00000
  B19 B 0.82140 0.67860 0.52364 1.00000
  B20 B 0.17860 0.67860 0.52364 1.00000
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